3-amino-2-(aminomethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28431
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1(c(=O)c2c(nc1CN)cccc2)N
• Canonical SMILES: NCc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C9H10N4O/c10-5-8-12-7-4-2-1-3-6(7)9(14)13(8)11/h1-4H,5,10-11H2
• InChIKey: LGBORKCXMCTJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(aminomethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-(aminomethyl)quinazolin-4-one
• Synonyms: 3-Amino-2-(aminomethyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD09037236
• PubChem SID: 160991738
• PubChem CID: 17607388

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6450121
• LogD (pH = 7.4): -0.9660552
• Log P: -0.44716504
• Molar Refractivity: 55.2337 cm^3
• Polarizability: 19.780016 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false